CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107340_p0 (7827)

Formula C₁₈H₃₂N₈O₈

MW 488.5

InChIKey XWNAJGHEFYTFGB-AGMXNMCENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -6.17

logP -1.3642

PSA 281.42

MR 115.588

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.57374

PM7_Total_Energy_ev -6497.57515

PM7_Electronic_Energy_ev -59703.52273

PM7_Dipole_Debye 6.49493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 463.07

PM7_COSMO_Volue_cubic_ang 570.32

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -4.214

PM7_Electronigativity_ev 4.214

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 1.8440078920041536

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]propanoyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)O)C)CCCN=C(N)N

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)C)CC(=O)O

InChI 1/C18H32N8O8/c1-8(23-16(33)10(24-9(2)28)4-3-5-22-18(20)21)15(32)25-11(6-13(29)30)17(34)26-12(7-27)14(19)31/h8,10-12,27H,3-7H2,1-2H3,(H2,19,31)(H,23,33)(H,24,28)(H,25,32)(H,26,34)(H,29,30)(H4,20,21,22)/f/h23-26,29H,19-21H2

InChI_3D 1S/C18H32N8O8/c1-8(23-16(33)10(24-9(2)28)4-3-5-22-18(20)21)15(32)25-11(6-13(29)30)17(34)26-12(7-27)14(19)31/h8,10-12,27H,3-7H2,1-2H3,(H2,19,31)(H,23,33)(H,24,28)(H,25,32)(H,26,34)(H,29,30)(H4,20,21,22)/t8-,10-,11-,12-/m0/s1

AuxInfo 1/1/N:9,8,11,12,13,10,14,16,1,18,17,15,6,2,3,5,4,7,20,21,22,19,25,23,26,24,34,27,32,33,28,29,31,30/E:(20,21)(29,30)/F:9,8,11,12,13,10,14,16,1,18,17,15,6,2,3,5,4,7,20,21,22,19,25,23,26,24,34,27,33,32,28,29,31,30/E:(20,21)/rA:66cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s6;;s11;s11;;s2s14;s3s9;s4s10;s5s12;d7s13;s2;s7;s7;s1s18;s4s15;s5s16;s3s17;d1;d2;d3;d4;d5;d6;s6;s14;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s33;s34;/rC:;-5.5981,-2.9641,0;-3.0981,1.366,0;-5.0981,-.366,0;-.866,2.2321,0;-6.3301,1.5,0;1.5,6.0622,0;-.5,-.866,0;-2.0981,3.0981,0;-5.4641,1,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-4.2321,-2.5981,0;-5.0981,-2.0981,0;-2.5981,2.2321,0;-4.5981,.5,0;0,1.7321,0;2,5.1962,0;-6.5981,-2.9641,0;.5,6.0622,0;2,6.9282,0;-.5,.866,0;-4.5981,-1.232,0;-1.7321,1.7321,0;-4.0981,1.366,0;1,0,0;-5.0981,-3.8301,0;-2.5981,.5,0;-6.0981,-.366,0;-.866,3.2321,0;-7.1962,1,0;-6.3301,2.5,0;-3.366,-3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.6651,2.8481,0;-1.8481,3.5311,0;-2.5311,3.3481,0;-5.2141,1.433,0;-5.7141,.567,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-3.9821,-2.1651,0;-4.4821,-3.0311,0;-5.5311,-1.8481,0;-3.0311,2.4821,0;-4.1651,.25,0;.433,1.4821,0;-6.8481,-2.5311,0;-6.8481,-3.3971,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;-1,.866,0;-4.0981,-1.232,0;-1.7321,1.2321,0;-4.3481,1.799,0;-6.7631,2.75,0;-2.933,-2.8481,0;

Duplicates CHEMBL107340_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p0.sdf

Formula	C₁₈H₃₂N₈O₈
MW	488.5
InChIKey	XWNAJGHEFYTFGB-AGMXNMCENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-6.17
logP	-1.3642
PSA	281.42
MR	115.588
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.57374
PM7_Total_Energy_ev	-6497.57515
PM7_Electronic_Energy_ev	-59703.52273
PM7_Dipole_Debye	6.49493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	463.07
PM7_COSMO_Volue_cubic_ang	570.32
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-4.214
PM7_Electronigativity_ev	4.214
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	1.8440078920041536
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]propanoyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)O)C)CCCN=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)C)CC(=O)O
InChI	1/C18H32N8O8/c1-8(23-16(33)10(24-9(2)28)4-3-5-22-18(20)21)15(32)25-11(6-13(29)30)17(34)26-12(7-27)14(19)31/h8,10-12,27H,3-7H2,1-2H3,(H2,19,31)(H,23,33)(H,24,28)(H,25,32)(H,26,34)(H,29,30)(H4,20,21,22)/f/h23-26,29H,19-21H2
InChI_3D	1S/C18H32N8O8/c1-8(23-16(33)10(24-9(2)28)4-3-5-22-18(20)21)15(32)25-11(6-13(29)30)17(34)26-12(7-27)14(19)31/h8,10-12,27H,3-7H2,1-2H3,(H2,19,31)(H,23,33)(H,24,28)(H,25,32)(H,26,34)(H,29,30)(H4,20,21,22)/t8-,10-,11-,12-/m0/s1
AuxInfo	1/1/N:9,8,11,12,13,10,14,16,1,18,17,15,6,2,3,5,4,7,20,21,22,19,25,23,26,24,34,27,32,33,28,29,31,30/E:(20,21)(29,30)/F:9,8,11,12,13,10,14,16,1,18,17,15,6,2,3,5,4,7,20,21,22,19,25,23,26,24,34,27,33,32,28,29,31,30/E:(20,21)/rA:66cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s6;;s11;s11;;s2s14;s3s9;s4s10;s5s12;d7s13;s2;s7;s7;s1s18;s4s15;s5s16;s3s17;d1;d2;d3;d4;d5;d6;s6;s14;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s33;s34;/rC:;-5.5981,-2.9641,0;-3.0981,1.366,0;-5.0981,-.366,0;-.866,2.2321,0;-6.3301,1.5,0;1.5,6.0622,0;-.5,-.866,0;-2.0981,3.0981,0;-5.4641,1,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-4.2321,-2.5981,0;-5.0981,-2.0981,0;-2.5981,2.2321,0;-4.5981,.5,0;0,1.7321,0;2,5.1962,0;-6.5981,-2.9641,0;.5,6.0622,0;2,6.9282,0;-.5,.866,0;-4.5981,-1.232,0;-1.7321,1.7321,0;-4.0981,1.366,0;1,0,0;-5.0981,-3.8301,0;-2.5981,.5,0;-6.0981,-.366,0;-.866,3.2321,0;-7.1962,1,0;-6.3301,2.5,0;-3.366,-3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.6651,2.8481,0;-1.8481,3.5311,0;-2.5311,3.3481,0;-5.2141,1.433,0;-5.7141,.567,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-3.9821,-2.1651,0;-4.4821,-3.0311,0;-5.5311,-1.8481,0;-3.0311,2.4821,0;-4.1651,.25,0;.433,1.4821,0;-6.8481,-2.5311,0;-6.8481,-3.3971,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;-1,.866,0;-4.0981,-1.232,0;-1.7321,1.2321,0;-4.3481,1.799,0;-6.7631,2.75,0;-2.933,-2.8481,0;
Duplicates	CHEMBL107340_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107340_p0.sdf